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120225-76-5 molecular structure
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tert-butyl 3-{4-[2-({9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-6-amino-9H-purin-2-yl}amino)ethyl]phenyl}propanoate

ChemBase ID: 163186
Molecular Formular: C30H41N7O6
Molecular Mass: 595.68984
Monoisotopic Mass: 595.31183207
SMILES and InChIs

SMILES:
n1c(nc2c(c1N)ncn2[C@H]1[C@H]2[C@@H]([C@H](O1)C(=O)NCC)OC(O2)(C)C)NCCc1ccc(cc1)CCC(=O)OC(C)(C)C
Canonical SMILES:
CCNC(=O)[C@H]1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)n1cnc2c1nc(NCCc1ccc(cc1)CCC(=O)OC(C)(C)C)nc2N
InChI:
InChI=1S/C30H41N7O6/c1-7-32-26(39)22-21-23(43-30(5,6)42-21)27(40-22)37-16-34-20-24(31)35-28(36-25(20)37)33-15-14-18-10-8-17(9-11-18)12-13-19(38)41-29(2,3)4/h8-11,16,21-23,27H,7,12-15H2,1-6H3,(H,32,39)(H3,31,33,35,36)/t21-,22+,23-,27-/m1/s1
InChIKey:
HTABKEQHHQHYFD-QSGNWFJVSA-N

Cite this record

CBID:163186 http://www.chembase.cn/molecule-163186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-{4-[2-({9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-6-amino-9H-purin-2-yl}amino)ethyl]phenyl}propanoate
IUPAC Traditional name
tert-butyl 3-{4-[2-({9-[(3aR,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl}amino)ethyl]phenyl}propanoate
Synonyms
4-[2-[[6-Amino-9-[N-ethyl-2,3-O-(1-methylethylidene)-β-D-ribofuranuronamidosyl]-9H-purin-2-yl]amino]ethyl]benzenepropanoic Acid 1,1-Dimethylethyl Ester
2-[[4-[2-(tert-Butoxycarbonyl)ethyl]phenylethyl]amino]2',3'-O-isopropylideneadenosine-5'-N-ethylcarboxamide
CAS Number
120225-76-5
PubChem SID
162257321
PubChem CID
14775475

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B690290 external link Add to cart
PubChem 14775475 external link
Data Source Data ID Price
TRC
B690290 external link Add to cart Please log in.
Data Source Data ID
PubChem 14775475 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.380196  H Acceptors 10 
H Donor LogD (pH = 5.5) 3.1520271 
LogD (pH = 7.4) 3.1521442  Log P 3.1521459 
Molar Refractivity 160.7282 cm3 Polarizability 61.63443 Å3
Polar Surface Area 164.74 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methasnol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B690290 external link
Intermediate for the preparation of CGS 21680.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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